Abstract:In the current study, we have performed ab initio DFT calculations on the gradually growing 2D periodic models of capped single-wall carbon nanotubes (SW CNTs) upon their perpendicular junctions with the Ni(111) substrate, in order to understand the peculiarities of the initial stage of their growth on either smooth or nanostructured catalytic particles. Appearance of the adsorbed carbon atoms upon the substrate follows from the dissociation of CVD hydrocarbon molecules, e.g., CH4: (CH4)ads → (CH)ads+3Hads and… Show more
“…All-electron BS for C has been adopted in the form of 6s-311sp-11d [11]. Recently, these C and Ni BSs were used by us for the DFT-LCAO simulation of CNT growth upon the nanostructured Ni substrate [15].…”
“…All-electron BS for C has been adopted in the form of 6s-311sp-11d [11]. Recently, these C and Ni BSs were used by us for the DFT-LCAO simulation of CNT growth upon the nanostructured Ni substrate [15].…”
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